<< مقالات لاتين >>
<< بر اساس عنوان >>
1
Theoretical studies on doubly and triply linked polymers of Ge9 clusters
2
Theoretical studies on effective parameters for ionic radical clusters: possibility of organic magnetic metals
3
Theoretical studies on electron delocalisation in selenourea
4
Theoretical studies on electronic and electron blocking properties of iridium complexes with phenylpyrazolato ligands
5
Theoretical studies on electronic states of Rh-C60
6
Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt(CΛN)2 complexes
7
Theoretical studies on energetics and mechanisms of the decomposition of CF3OH
8
Theoretical studies on formal hetero [3+3] cycloaddition reaction between vinylogous amide and α,β-unsaturated imine cation
9
Theoretical studies on formation mechanisms of CO and CO2 in cellulose pyrolysis
10
Theoretical studies on ground and excited states of the BrO4 radical
11
Theoretical studies on how excited state hydrogen and coordination bonds affect luminescent properties of Metal Organic Framework Cu4(L)4•2EtOH
12
Theoretical studies on hydrogen adsorption properties of lithium decorated diborene (B2H4Li2) and diboryne (B2H2Li2)
13
Theoretical studies on hydrogen bonding in caffeine–theophylline complexes
14
Theoretical studies on hydrogen-bonding interactions in hard segments of shape memory polyurethane-III: Isophorone diisocyanate
15
Theoretical studies on hyperpolarizabilities of nitroxide species. I
16
Theoretical studies on hyperpolarizabilities of nitroxide species. III. Effects of intermolecular interactions of p-NPNN on the γ
17
Theoretical studies on intramolecular methyl transfer in the 2-methoxy-pyridine derivative radical cations
18
Theoretical studies on intramolecular methyl transfer in the S-2-alkenyl-dimethylsulfonium ion
19
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of CF3CHFCF2OCF3 with OH radicals and Cl atoms and fate of alkoxy radical at 298 K
20
Theoretical studies on magnetic atom imaging by use of photoelectron diffraction
21
Theoretical studies on magnetic interaction in one-dimensional CunBrm (S = 1/2) chains
22
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF2HCOOCH3 with OH radicals
23
Theoretical studies on mechanism and kinetics of the hydrogen-abstraction reaction of CF3CH2CH2OH with OH radical
24
Theoretical studies on mechanism for the reaction of the excited nitrogen atom and chloromethane Original Research Article
25
Theoretical studies on metal–metal interaction and σ∗(d) → σ(p) transition in binuclear platinum(II) complex,
26
Theoretical studies on microbuckling mode of elastic memory composites
27
Theoretical studies on mixed-gas adsorption equlibria and accompanying enthalpic effects by using rectangular adsorption energy distribution function
28
Theoretical studies on multifunctional catalysts with integrated adsorption sites
29
Theoretical studies on nonlinear optical properties of organometallic conjugated systems III: second hyperpolarizabilities of Mn(I)-carbene systems
30
Theoretical studies on nonlinear optical properties of two newly synthesized compounds: PVPHC and DPVPA
31
Theoretical studies on one- and two-photon absorption properties of rubrene and its derivatives
32
Theoretical studies on one-dimensional fullerenes C36 polymers Original Research Article
33
Theoretical studies on one-dimensional polymers constructed from BN-substituted C36 fullerene
34
Theoretical studies on one-dimensional polymers constructed from D2d C36 molecules
35
Theoretical Studies on Phonon Spectra of High Temperature Tl-Ba-Ca-Cu-O Superconductors
36
Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT
37
Theoretical studies on photolysis and pyrolysis of isocyanic acid
38
Theoretical studies on photophysical properties of fullerene and its two derivatives (C60, C60COOCH2, C60COOHCH3)
39
Theoretical studies on photo-triggered second-order nonlinear optical switches in a series of polyoxometalate-spiropyran compounds
40
Theoretical studies on possible sulfur oxides with +2 oxidation states in aqueous solution
41
Theoretical studies on pyrolysis mechanism of O-acetyl-xylopyranose
42
Theoretical studies on pyrolysis mechanism of xylopyranose
43
Theoretical studies on second hyperpolarizabilities for cation radical states of tetrathiafulvalene and tetrathiapentalene
44
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
45
Theoretical studies on shuttle checking: Part III-Shuttle checking by picker/picking stick
46
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
47
Theoretical studies on shuttle checking: Part I-Mathematical modelling of checking system
48
Theoretical studies on size-dependent properties of GanAsn clusters
49
Theoretical studies on S–N interactions in sulfonamides
50
Theoretical studies on solid heterogenous targets thickness in muon catalyzed fusion using transport theory and its comparison with available experimental values
51
Theoretical studies on spectroscopic properties of binuclear palladium(II) halide with phosphine ligands
52
Theoretical Studies on Stabilities and Spectroscopy of C80CH2
53
Theoretical studies on structure, energetic and intramolecular proton transfer of alkannin
54
Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states
55
Theoretical studies on structures and spectroscopic properties of a series of heteroleptic iridium complexes based on tridentate bis(benzimidazolyl)pyridine ligand
56
Theoretical studies on structures and spectroscopic properties of bis-cyclometalated iridium complexes [Ir(ppy)2X2]−
57
Theoretical studies on structures and spectroscopic properties of highly efficient phosphorescent iridium(III) complexes with pyrazine and pyrimidine ligands
58
Theoretical studies on structures and stabilities of C2-C52X2 (X = H, F, and Cl) isomers
59
Theoretical studies on tetrahedral oxoanions MO4 n− (n=2, 3, 4; M=Cr, Mo, W)
60
Theoretical studies on the absorption spectra of heteroleptic ruthenium polypyridyl dyes for nanocrystalline TiO2 solar cells: Revisited with transition-component analysis
61
Theoretical studies on the adsorption and decomposition of H2O on Pd(1 1 1) surface
62
Theoretical studies on the affinity of CO2 and N2 molecules to solid surfaces
63
Theoretical studies on the anionic association of phenol and its derivatives in acetonitrile
64
Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing
65
Theoretical studies on the C2H+O2 reaction: mechanism for HCO+CO, HCCO+O and CH+CO2 formation
66
Theoretical studies on the charge-induced failure of single-walled carbon nanotubes Original Research Article
67
Theoretical studies on the chloride ALE process
68
Theoretical studies on the cluster structure in the supercritical area
69
Theoretical studies on the conformations of selenamides
70
Theoretical studies on the defect structure for Mn2+ in KTaO3
71
Theoretical studies on the dehydration reaction of the allicin radical cation in the gas phase
72
Theoretical studies on the dissociation reactions of chloromethyl peroxynitrate
73
Theoretical studies on the DNA-intercalator properties of Co(III) polypyridyl complexes
74
Theoretical studies on the effect of substituent in the proton transfer reaction of 4-substituted pyrazoles
75
Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters
76
Theoretical studies on the efficiency of air conditioner based on permeable thermoelectric converter
77
Theoretical studies on the electronic and optical properties of two thiophene–fluorene based π-conjugated copolymers
78
Theoretical studies on the electronic spectra of cyclic C6, in D3h and D6h symmetries Original Research Article
79
Theoretical studies on the electronic spectrum of linear C6 Original Research Article
80
Theoretical studies on the electronic states of BrOOCl
81
Theoretical studies on the electronic structure and spectral properties of versatile diarylethene-containing 1,10-phenanthroline ligands and their rhenium(I) complexes
82
Theoretical studies on the electronic structure and spectroscopic properties of zinc(II) bis(dipyrrinate)s
83
Theoretical studies on the electronic structures and optical properties of the oligomers involving bipyridyl, thiophenyl and ethynyl groups
84
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
85
Theoretical studies on the gas phase reaction mechanisms and kinetics of glyoxal with HO2 with water and without water
86
Theoretical studies on the glucosidation mechanism of 6-(4-halophenyl)-3(2H)-pyridazinone
87
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
88
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
89
Theoretical studies on the ground states in image (M = Fe, Ru, Os) and excited states in image using density functional theory
90
Theoretical studies on the H2O··CIF complex
91
Theoretical studies on the high pressure phases of Lanthanum monochalcogenides Original Research Article
92
Theoretical studies on the imine germylenoid HNdouble bond; length as m-dashGeNaF and its insertion reaction with R–H (R = F, OH, NH2, CH3)
93
Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]− (X = F−, Cl−, Br−) or [M@C60] (M = Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
94
Theoretical studies on the intra- and intermolecular C–H activation by T-shaped pincer complexes
95
Theoretical studies on the isomers and tautomers of 22-membered macrocyclic ligand
96
Theoretical studies on the kinetics and mechanism of multi-channel gas-phase unimolecular reaction of ethyl acetate
97
Theoretical studies on the kinetics and thermochemistry of the gas-phase addition and H-abstraction reactions of 4-picoline with OH radical
98
Theoretical studies on the kinetics of ring opening of 1-bicyclo[2.1.0]-pentanylmethyl, 1-bicyclo[3.1.0]-hexanylmethyl, and 1-bicyclo[4.1.0]-heptanylmethyl radicals
99
Theoretical studies on the magnetic interaction and reversible dioxygen binding of the active site in hemocyanin
100
Theoretical studies on the magnetic quantum tunneling rates in Mn clusters by the path integral method
101
Theoretical studies on the molecular dependence of the bond dissociation after the core excitations. CH3OCO(CH2)nCN, n=0, 1, 2
102
Theoretical studies on the morphological and electrical properties of blended PES/SPEEK nanofiltration membranes using different sulfonation degree of SPEEK
103
Theoretical studies on the multiple metal–metal bonds in the bimetallic molecules and the ultrashort V–Mn bonds in the complexes
104
Theoretical studies on the nature of bonding in σ-hole complexes
105
Theoretical studies on the nature of uranyl–silicate, uranyl–phosphate and uranyl–arsenate interactions in the model H2UO2SiO4 · 3H2O, HUO2PO4 · 3H2O, and HUO2AsO4 · 3H2O molecules
106
Theoretical studies on the nonlinear optical properties of zwitterionic organic molecules: effect of π–σ–π through-bond coupling on the first hyperpolarizability
107
Theoretical studies on the nonlinear optical susceptibilities of 3-methoxy-4-hydroxy-benzaldehyde crystal
108
Theoretical studies on the O(3P) + H2 → OH + H reaction
109
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
110
Theoretical studies on the optical absorption in MEH-DSB oligomer
111
Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density
112
Theoretical studies on the oxetane⋯HCl and thietane⋯HCl complexes
113
Theoretical studies on the pentaatomic planar tetracoordinate carbon molecules CGa3Si and CGa3Si−
114
Theoretical studies on the plasticizing effect of DIANP on NC with various esterification degrees
115
Theoretical studies on the potential energy surface and rovibrational states for the electronic ground state of carbonyl sulfide Original Research Article
116
Theoretical studies on the protonation behavior of tropone and its metal complexes
117
Theoretical studies on the pyrolysis of thiocarbonates
118
Theoretical studies on the reaction mechanism of CF3CFCF2 with OH
119
Theoretical studies on the reaction mechanism of O(1D) with CH3OCF3
120
Theoretical studies on the reaction mechanisms and rate constants for OH radicals with CF3CFCH2
121
Theoretical studies on the reaction mechanisms of AlOOH- and γ-Al2O3-catalysed methanol dehydration in the gas and liquid phases Original Research Article
122
Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
123
Theoretical studies on the reactions Cl + CH3COCCl2X (X = F, Cl, Br)
124
Theoretical studies on the reactions of CHF2CF2OCH3/CH2FCF2OCH3 with OH radicals
125
Theoretical studies on the reactions of thymine with six methylating agents
126
Theoretical studies on the reactions X + CHBrF2 (X = F, Br)
127
Theoretical studies on the redox stimulated intramolecular isomerization in [Ru(pic)(tpy)(dmso)]+
128
Theoretical studies on the regulation of anaerobic glycolysis and its influence on oxidative phosphorylation in skeletal muscle Original Research Article
129
Theoretical studies on the ring-opening metathesis reaction of norbornadiene with molybdenum alkylidenes
130
Theoretical studies on the role of bridging group of CGC type ligands for the Ziegler–Natta catalysis
131
Theoretical studies on the shape dependence of three-photon absorption in semiconductor nanocrystals
132
Theoretical studies on the S–N interactions in sulfoximine
133
Theoretical studies on the solar cell parameters of n-C/p-Si heterojunction
134
Theoretical studies on the spectroscopic properties of a series of halide Zinc (II) complexes with pyridinylimine and pyridinylmethylamine derivatives
135
Theoretical studies on the spectroscopic properties of a series of palladium (II) complexes with 1-allyl-3-(2-pyridyl)thiourea
136
Theoretical studies on the spin Hamiltonian parameters of Er3+ in ErxY1−xBa2Cu3O6
137
Theoretical studies on the stabilities and reactivities of Ta3N5 (1 0 0) surfaces
138
Theoretical studies on the stability of N-methylformamide in both liquid and gas phases
139
Theoretical studies on the structural and electronic properties of π-stacked cyano-thiophene-based molecules
140
Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin
141
Theoretical studies on the structural properties, aromaticity and reactivity of 1H-phosphole derivatives
142
Theoretical studies on the structure and effective exchange integral (Jab) of an active site in oxyhemocyanin (oxyHc) by using approximately spin-projected geometry optimization (AP-opt) method
143
Theoretical studies on the structure and properties of BN clusters (BN)n and endohedral metallo-BN clusters M@(BN)n
144
Theoretical studies on the structure of the endohedral CoGe10− cluster anion
145
Theoretical studies on the structures and isomerization of C3N+
146
Theoretical studies on the structures and isomerization of methylenelithoflurosilylenoid H2CSiLiF
147
Theoretical studies on the thermodynamic stability and trimerization of BF2N3
148
Theoretical studies on the β-hydrogen elimination reactions of palladium and platinum alkoxide complexes containing bidentate ligands
149
Theoretical Studies on Thiamin-Substrate Adducts
150
Theoretical studies on titanium pentafulvene complexes
151
Theoretical studies on transient pool boiling based on microlayer model
152
Theoretical studies on tunneling ionizations of ethylene and benzene in high-power lasers
153
Theoretical studies on two-photon absorption properties of newly synthesized triaryl boron-based A-π-A and triaryl nitrogen-based D-π-D quadrupolar compounds
154
Theoretical study and design of a low-grade heat-driven pilot ejector refrigeration machine operating with butane and isobutane and intended for cooling of gas transported in a gas-main pipeline
155
Theoretical Study and Implementation of a Fast Transient Response Hybrid Power Supply
156
Theoretical study and performance evaluation of hydrogen production by 200 W solid oxide electrolyzer stack
157
Theoretical study and practical application of the capillary film solar distiller
158
Theoretical study and rate constants calculation for the ClCH2OH + Cl reaction
159
Theoretical study and vibrational spectroscopy of two 5,6,7-trioxygenated coumarins
160
Theoretical study around the C=C bond in a stable phosphorus ylide derived from hexamethylphosphorous triamide
161
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structures
162
Theoretical study for absorption spectra of oxyluciferin in aqueous solutions
163
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
164
Theoretical study for evaluation of corrosion inhibition performance of two thiocarbohydrazide inhibitors
165
Theoretical study for high-energy-density compounds from cyclophosphazene III. A quantum chemistry study: High nitrogen-contented energetic compound of 1,1,3,3,5,5,7,7-octaazido-cyclo-tetraphosphazene: N4P4(N3)8
166
Theoretical study for magnetic effect in dissociative adsorption of oxygen to a platinum monolayer on Ni(110) surface
167
Theoretical study for photoinduced phase transition in superstructures
168
Theoretical study for regulatory property of scaffold protein on MAPK cascade: A qualitative modeling Original Research Article
169
THEORETICAL STUDY FOR THE ADSORPTION OF LINEAR PROPADECYL BENZENE SULFONATE (LAS) ON BENTONITE WHICH MODIFIED BY THREE SURFACE ACTIVE MATERIALS
170
Theoretical study for the basicities of methylamines in aqueous solution: A RISM-SCF calculation of solvation thermodynamics Original Research Article
171
Theoretical study in donor–acceptor carbon nanohorn-based hybrids
172
Theoretical study of - stacking interactions in substituted-coronene||cyclooctatetraene complexes: A system without direct electrostatic effects of substituents
173
Theoretical study of (CO)n chemisorption on Pt and Pt3: structural, electronic and vibrational properties
174
Theoretical study of (FH2X)n·Y (X = P and As, n = 1–4, Y = F−, Cl−, Br−, I−, NO3− and SO42−): The possibility of anion recognition based on pnicogen bonding
175
Theoretical study of (XYO· · ·H· · ·OXY)þ (X, Y ¼ H, F, Cl) systems. From the asymmetrical to the symmetrical (O· · ·H· · ·O)þ hydrogen bonds
176
Theoretical study of [Hg3(o-C6F4)3]n · {benzene} (n = 1, 2) complexes
177
Theoretical study of [n]ivyanes, n = 2–8
178
Theoretical study of [XN6]2− (X = O, S, Se, Te) systems
179
Theoretical study of 1,3-cyclohexadiene dehydrogenation on Pt (1 1 1), Pt3Sn/Pt (1 1 1), and Pt2Sn/Pt (1 1 1) surfaces
180
Theoretical Study of 1,4-Dioxane in Aqueous Solution and Its Experimental Interaction with NanoCuSO4
181
Theoretical study of 2,3,7,8-tetrachlorodibenzo-para-dioxine removal by boron nitride-nanotube (BNNT): QSAR, IR-DFT
182
Theoretical study of 3,3′ substitution of 9,9,9′,9′-tetramethyl-fluorene-dimers
183
Theoretical Study of 3-Amino-1,2,4-Triazole and Its Protonated Analogue as Corrosion Inhibitors
184
Theoretical study of 5-aminolevulinic acid (5ALA) and some pharmaceutically important derivatives
185
Theoretical study of a Bénard–Marangoni problem
186
Theoretical study of a diluted Ising ferromagnet
187
Theoretical study of a finite difference scheme applied to steady-state Navier-Stokes-like equations Original Research Article
188
Theoretical study of a GaN-AlGaN high electron mobility transistor including a nonlinear polarization model
189
Theoretical study of a hybrid type dumbbell-like fullerene dimer C60CC70
190
Theoretical study of a molecular junction with asymmetric current/voltage characteristics
191
Theoretical study of a new thermodynamic power cycle for thermal water pumping application and its prospects when coupled to a solar pond
192
Theoretical study of a non-adiabatic dissociative electron transfer reaction
193
Theoretical study of a novel refrigeration compressor – Part I: Design of the revolving vane (RV) compressor and its frictional losses
194
Theoretical study of a novel refrigeration compressor – Part II: Performance of a rotating discharge valve in the revolving vane (RV) compressor
195
Theoretical study of a novel refrigeration compressor- Part III: Leakage loss of the revolving vane (RV) compressor and a comparison with that of the rolling piston type
196
Theoretical study of a novel solar trigeneration system based on metal hydrides
197
Theoretical study of absorption and emission spectra of the monomer of PFBT
198
Theoretical study of acetylene adsorption on armchair nanotubes
199
Theoretical study of activation CC double bond of C2H4 by in gas phase
200
Theoretical study of activation CO bond of CH3OCH3 by Ti+ in the gas phase
201
Theoretical study of activation of the C–H bond in C2H4 by the group 5 metal atoms (V, Nb, Ta) in the gas-phase
202
Theoretical study of addition reactions of carbene, silylene, and germylene to carbon nanotubes
203
Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface
204
Theoretical Study of Adsorption of Alprazolam on Functionalized Fullerene as a Nano Drug Carrier
205
Theoretical study of adsorption of C1–C3 alkoxides on various cap-ended and open-ended armchair (5,5) single-walled carbon nanotubes Original Research Article
206
Theoretical study of adsorption of gallium and gallium nitrides on Si(1 1 1)
207
Theoretical study of adsorption of SO2 on Ni(1 1 1) and Cu(1 1 1) surfaces
208
Theoretical study of adsorption of tabun on calcium oxide clusters
209
Theoretical study of adsorption on activated carbon from a supercritical fluid by the SLD–ESD approach
210
Theoretical study of adsorptive parametric pumping and temperature swing chromatography with flow reversal
211
Theoretical study of AlC3: linear or cyclic ground state?
212
Theoretical study of all-optical RZ to NRZ format conversion based on cascaded nanoporous silicon waveguides
213
Theoretical study of aluminum nitride nanotubes for chemical sensing of formaldehyde
214
Theoretical study of amino acid precursor formation in the interstellar medium. 1. Reaction of methylenimine with hydrogen cyanide Original Research Article
215
Theoretical study of amino acid precursor formation in the interstellar medium. 2. Reaction of methylenimine with CN radical Original Research Article
216
Theoretical study of ammonia oxidation on platinum clusters – Adsorption of ammonia and water fragments
217
Theoretical study of an amorphous chalcogenide surface
218
Theoretical study of an energetic material di-1H-1,3,4-triazole derivatives
219
Theoretical study of anthracycline antibiotic analogues—III. Conformational analysis on different 2,6-dideoxy-2-halo-α-l-hexopyranoses by molecular mechanics and semiempirical methods Original Research Article
220
Theoretical study of anticancer drug cis-dichloro(pyridin-2-ylcarboxaldimine)-palladium(II) compounds containing bulky fluorinated aryl groups binding to purine bases: The activity of three isomers
221
Theoretical study of antioxidative ability and antioxidative mechanism of norathyriol in solution
222
Theoretical study of application of multiple scattering of light to a dye-sensitized nanocrystalline photoelectrichemical cell
223
Theoretical study of aqueous uranyl carbonate (UO2CO3) and its hydrated complexes: UO2CO3·nH2O (n=1–3)
224
Theoretical study of Ar–MCO (M = Pd, Pt)
225
Theoretical study of aromaticity in inorganic tetramer clusters
226
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
227
Theoretical study of AuCu nanoalloys adsorbed on MgO(001)
228
Theoretical study of bending and symmetric stretching vibrational levels of the lowest five quintet and two triplet states of FeH2
229
Theoretical study of benzene ring embedded in P-type surface in 2d network using some new degree based topological indices via M-polynomial
230
Theoretical study of beryllium structures analogous to crown ethers
231
Theoretical Study of Bonds length, Energetic and Vibration Frequencies for Construction Units of (6,0) ZigZag SWCNTs
232
Theoretical study of borazine and its derivatives
233
Theoretical study of breaking and slipping processes for HMX/graphite interface
234
Theoretical study of C1Π–X1Σ+ transition of InCl
235
Theoretical study of C20 fullerene dimerization: a facile [2+2] cycloaddition
236
Theoretical study of carbon dioxide-carbon monoxide conversion by La+, Hf+ and Ta+
237
Theoretical study of carotene as a molecular wire
238
Theoretical study of cation–π interactions of the metal complex cation, [Co(NH3)6]3+, with ethylene and acetylene Original Research Article
239
Theoretical study of cellobiose hydrolysis to glucose in ionic liquids
240
Theoretical study of charge transfer complexes between antithyroid thioamides and TCNE: Thermodynamics of the complex formation
241
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
242
Theoretical study of charge transfer interactions in methanol adsorbed on magnesium oxide
243
Theoretical study of charge transportation in dye-sensitized nanocrystalline TiO2 electrodes
244
Theoretical study of charge trapping levels in silicon nitride using the LDA-1/2 self-energy correction scheme for excited states
245
Theoretical study of chemi- and physisorption processes of H2 molecules on a (1 0 0) surface of silver
246
Theoretical study of chemical compounds formed by insertion of rare gas atoms into glycine molecule: a step towards bio-rare gas chemistry?
247
Theoretical study of chemical properties of Fulleromethyldopa and derivatives
248
Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect
249
Theoretical study of chemosensors for fluoride anion and optical properties of the derivatives of organosilicon 1,8-naphthalimide
250
Theoretical study of cisplatin adsorption on silica
251
Theoretical study of classical acetylcholinesterase inhibitors
252
Theoretical study of ClH2− electron detachment spectroscopy revisited
253
Theoretical study of CO adsorption and oxidation on Au3–5 clusters supported on silico-aluminophospates
254
Theoretical study of CO adsorption and oxidation on the gold–palladium bimetal clusters
255
Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
256
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
257
Theoretical study of CO adsorption on the surface of BN, AlN, BP and AlP nanotubes
258
Theoretical study of CO adsorption on yttrium-doped gold clusters AunY (n = 1–9)
259
Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni3Al(1 1 1) surfaces
260
Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts
261
Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms
262
Theoretical study of cocaine and ecgonine methyl ester in gas phase and in aqueous solution
263
THEORETICAL STUDY OF CONCERTED DIELS-ALDER REACTIONS BETWEEN DIMETHYL 1,2,4,5-TETRAZINE-3,6-DICARBOXYLATE AND DIENOPHILES
264
Theoretical study of conductance in stretched monatomic nanowires
265
Theoretical study of conformation and dynamic behaviour of [3.3]orthocyclophane and heterocyclic analogues
266
Theoretical study of conformational aspects, excited states and directional energy transfer: The Terphenylene, Diphenylhexatriene and Quinquethiophene triad included in PHTP nanochannels
267
Theoretical study of conformational effect on electronic structure and charge transfer in silabiphenyl system
268
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
269
Theoretical study of conformational properties and the anomeric effect study of the 2- phosphinanes
270
Theoretical study of conjugate heat transfer effects on temperature profiles in parallel flow with embedded heat sources
271
Theoretical study of conjugated polyelectrolyte electron injection layers: Effects of counterions, charged groups and charge reversal
272
Theoretical Study of Convective Heat Transfer in Ternary Nanofluid Flowing past a Stretching Sheet
273
Theoretical study of convergent ultrasound hyperthermia for treating bone tumors
274
Theoretical study of coumarin derivatives as chemosensors for fluoride anion
275
Theoretical study of Cs adsorption on GaN(0 0 0 1) surface
276
Theoretical study of CuxAg1−xI alloys Original Research Article
277
Theoretical study of cyanophosphines: Pnicogen vs. dipole–dipole interactions
278
Theoretical study of cyclic radicals NOx (x = 2–6) Original Research Article
279
Theoretical study of cyclometalated Ru(II) dyes: Implications on the open-circuit voltage of dye-sensitized solar cells
280
Theoretical study of cytosine–Mg complex
281
Theoretical study of dangling-bond wires on the H-terminated Si surface
282
Theoretical study of decomposition pathways for HArF and HKrF
283
Theoretical study of defect structures in pure and titanium-doped alumina
284
Theoretical study of defects of BN nanotubes: A molecular-mechanics study
285
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
286
Theoretical study of DI diesel engine performance and pollutant emissions using comparable air-side and fuel-side oxygen addition
287
Theoretical study of dibenzotetraaza[14]annulene complexes with first row transition metals
288
Theoretical study of dielectrically coated metallic nanowires
289
Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and Aromaticity
290
Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds
291
Theoretical study of diffusional release of a dispersed solute from a hollow cylindrical polymeric matrix
292
Theoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
293
Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states
294
Theoretical study of Drug Delivery on Sn (CH3)2(N-acetyl-L-cysteinate) with SWCNT
295
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
296
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
297
Theoretical study of dynamic elastic buckling of columns subjected to intermediate velocity impact loads
298
Theoretical study of dynamic triplet–triplet annihilation in sexithiophene crystal
299
Theoretical study of dynamics of arterial wall remodeling in response to changes in blood pressure
300
Theoretical Study of effect ligands on Molecular Orbital Properties of Cu complexes of industrial dyes formazan
301
Theoretical study of effect of working fluid on the performance of 77–100 K adsorption cryocooler
302
Theoretical Study of Effective Parameters in the Friction Reduction by Ultrasonic Vibrations in Solid Surfaces
303
Theoretical study of elastic and thermodynamic properties of η-Ta2N3
304
Theoretical study of electric conductance of atomic contact with the Friedel sum rule
305
Theoretical study of electric conductance through nanostructures in terms of the phase-shift
306
Theoretical study of electric current in DNA base molecules trapped between nanogap electrodes
307
Theoretical study of electron mobility for silicon–carbon alloys
308
Theoretical study of electron transfer reactions in molecular clusters
309
Theoretical study of electronic and mechanical properties of GeC nanowires
310
Theoretical study of electronic density of states for carbon nanotubules
311
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
312
Theoretical Study of Electronic properties for Semiconductor/Dye Sensitized Solar Cell System
313
Theoretical Study of Electronic Properties of the Semi-Conductors AlN and GaN With the Empirical Pseudopotential Method EPM
314
Theoretical study of electronic states and visible photoluminescence from silicon nanostructures
315
Theoretical study of electronic structure and third-order optical properties of beryllium–hydrocarbon complexes
316
Theoretical study of electronic structures and magnetic properties in iron clusters (n ⩽ 8)
317
Theoretical study of electronic structures and optoelectronic properties of blue emitting heteroleptic Iridium(III) complexes containing 1,1-dithiolates
318
Theoretical study of electronic structures and opto-electronic properties of iridium(III) complexes containing benzoxazole derivatives and different ancillary β-diketonate ligands
319
Theoretical study of electronic, magnetic and structural properties of Mo and W based group V (N, P, As, Sb and Bi) compounds
320
Theoretical study of EPR spectra and local structure for (NiO6)10− cluster in LiNbO3:Ni2+ and Al2O3:Ni2+ systems Original Research Article
321
Theoretical study of evaporation heat transfer in horizontal microfin tubes: stratified flow model
322
Theoretical study of exchange coupling constants in an Fe19 complex Original Research Article
323
Theoretical study of F−–(H2)n and Cl−–(H2)n (n = 1–8) anion complexes
324
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
325
Theoretical study of field emission by a four atoms nanotip: implications for carbon nanotubes observation
326
Theoretical study of field emission currents from W(001) surface
327
Theoretical Study of First Singlet Excited State of ParaSubstituted Platinabenzene Complexes
328
Theoretical study of flashing and water hammer in a supercritical water cycle during pressure drop Original Research Article
329
Theoretical study of flow ripple for an aviation axial-piston pump with damping holes in the valve plate
330
Theoretical study of fluorescence of self-assembling helical supramolecular aggregates
331
Theoretical study of fluorescence resonant energy transfer dynamics in individual semiconductor nanocrystal–DNA–dye conjugates
332
Theoretical study of formation of pores in elastic solids: particulate composites, rubber toughened polymers, crazin
333
Theoretical study of frequency and temperature dependence of dipole-quadrupole polarizability of P4 and adamantane
334
Theoretical study of F-type color center in rutile TiO2
335
Theoretical study of functionalized single-walled carbon nanotube (5, 5) with Mitoxantrone drug
336
Theoretical study of GaInNAs-GaAs-based semiconductor optical amplifiers
337
Theoretical study of gas-phase acidity, pKa, lipophilicity, and solubility of some biologically active sulfonamides Original Research Article
338
Theoretical study of Ge5H5+ isomers
339
Theoretical study of geometric and electronic structures, and anion PES of the (n = 5–11; m = 1–3) clusters
340
Theoretical study of geometrical and electronic structures of new π-conjugated poly (arylene vinylene) analogs
341
Theoretical study of geometrical effect on the deoxygenation of epoxide by singlet carbenes
342
Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters
343
Theoretical Study of Global Solar Radiation on Horizontal Area for Determination of Direct and Diffuse Solar Radiation
344
Theoretical study of ground state and high-pressure phase of platinum carbide Original Research Article
345
Theoretical study of group 6 metallacyclic complexes with planar tetracoordinate carbon
346
Theoretical study of H2 dissociation on a ZrO2 cluster
347
Theoretical study of H2 permeation through supported Pd-based membranes Original Research Article
348
Theoretical study of H2O dissociation and CO oxidation on Pt2Mo(111)
349
Theoretical study of helium insertion and diffusion in 3C-SiC
350
Theoretical Study of Heteroatom Resonance-Assisted Hydrogen Bond: Effect of Substituent on π-delocalization
351
Theoretical study of hydrated Ca2+-amino acids (glycine, threonine and phenylalanine) clusters
352
Theoretical study of hydrazine adsorption on Pt(111): Anti or cis?
353
Theoretical study of hydrogen adsorption on Co clusters
354
Theoretical study of hydrogen adsorption on graphitic materials
355
Theoretical study of hydrogen adsorption on nitrogen doped graphene decorated with palladium clusters
356
Theoretical study of hydrogen adsorption on the B12P12 fullerene-like nanocluster
357
Theoretical study of hydrogen adsorption on the GaN(0 0 0 1) surface
358
Theoretical study of hydrogen and halogen bond interactions of methylphosphines with hypohalous acids
359
Theoretical study of hydrogen bonded complexes of dimethyl disulfide or dimethyl peroxide with nitric acid
360
Theoretical study of hydrogen dissociation on dialuminum oxide clusters and aluminum–silicon–oxygen clusters, as models of extraframework aluminum species and zeolite lattice Original Research Article
361
Theoretical study of hydrogen flow in porous medium of local Sweileh Sand
362
Theoretical study of hydrogen peroxide interacting with DNA base and DNA base pair in terms of ab initio method and ABEEMσπ/MM fluctuating charge potential model
363
Theoretical study of hydrogenated 3C–SiC(0 0 1)-(2 × 1) surface
364
Theoretical study of hydrogenation process of formate on clean and Zn deposited Cu(1 1 1) surfaces
365
Theoretical study of hydrogenolysis termination processes in ethylene polymerization
366
Theoretical Study of Hydrolysis Mechanism of Khellin
367
Theoretical study of hydrolysis reactions of tetravalent thorium ion
368
Theoretical study of hyperfine interactions at the Ta site in Hafnia polymorphs
369
Theoretical study of hypericin
370
Theoretical study of hyperpolarizabilities of aminobenzodifuranone
371
Theoretical study of III–V yttrium compounds
372
Theoretical study of incomplete sampling of the first dimension in comprehensive two-dimensional chromatography
373
Theoretical study of incorporating 6-thioguanine into a guanine tetrad and their influence on the metal ion–guanine tetrad
374
Theoretical Study of Indirect Heating Temperature Swing Adsorption in an Adsorbent Coated Finned Tube Heat Exchanger
375
Theoretical study of inelastic X-ray scattering spectra for organic materials: Molecular excitation coupled with molecular exciton descriptions
376
Theoretical study of injection, transport, absorption and phosphorescence properties of a series of heteroleptic iridium(III) complexes in OLEDs
377
THEORETICAL STUDY OF INTEGRATED CROWN ETHERS and THEIR COMPLEXES WITH SOME TRANSITION and LANTHANIDE IONS
378
Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(1 1 1) surface
379
Theoretical study of interaction between Mexiletine drug and pristine, Si-, Ga- and Al-doped boron nitride nano sheet.
380
Theoretical study of interaction of amide molecules with kaolinite
381
Theoretical study of interaction of formamide with kaolinite
382
Theoretical study of interactions among surface defects by He scattering technique: the reason for the failure of the cross section geometric overlap hypothesis Original Research Article
383
Theoretical study of interactions between the Si(1 1 1) surface and metal atoms
384
Theoretical Study of Intermediates in the Urate Oxidase Reaction
385
Theoretical study of intermolecular interactions in nanoporous networks on boron doped silicon surface
386
Theoretical study of intermolecular magnetic interaction of chromium(V)–nitrido complex self-assembly with tetradentate Schiff base ligand
387
Theoretical study of intermolecular potential energy and second virial coefficient in the mixtures of CH4 and H2CO gases
388
Theoretical study of intermolecular spin alignments through hydrogen bonding of the carboxy group
389
Theoretical study of interstellar hydroxylamine chemistry: protonation and proton transfer mediated by H3+ Original Research Article
390
Theoretical study of intracellular stress fiber orientation under cyclic deformation
391
Theoretical study of intramolecular charge transfer in π-conjugated oligomers
392
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
393
Theoretical study of Ir(III) complexes with cyclometalated alkenylquinoline ligands
394
Theoretical study of isomeric branching in the isoprene–OH reaction: implications to final product yields in isoprene oxidation
395
Theoretical study of isomeric structures and low-lying electronic states of the vinyl radical C2H3 Original Research Article
396
Theoretical study of lattice stability and selective doping effects of V4+ and Tb4+ in the ZrGeO4 lattice
397
Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt
398
Theoretical study of local crystal structure in KZnF3:Fe3+ system Original Research Article
399
Theoretical study of local lattice structure of Fe3+–V cd and Fe3+–Li+ systems in RbCdF3 and CsCdF3 crystals
400
Theoretical study of local lattice structure of Fe3+–VM system in iron-doped AMF3 crystals
401
Theoretical study of local lattice structure of Mn2+ in perovskite fluorides A2MF4 (A=K, Rb; M=Mg, Zn, Cd) series Original Research Article
402
Theoretical study of lower electronic excitation spectra of [(Re6S8)Cl6]3−
403
Theoretical study of low-index surfaces of trigonal B2O3
404
Theoretical study of low-lying electronic states of BP molecule
405
Theoretical study of low-lying electronic states of CuO and CuO−
406
Theoretical study of low-lying electronic states of Mn2 using a newly developed relativistic model core potential
407
Theoretical study of low-lying excited states of HSX (X = F, Cl, Br, I)
408
Theoretical Study of M2X4 (M=C, X=H, F and Cl) Structures by using HOMO, LUMO, NBO and NMR analysis
409
Theoretical study of magnetic ordering and electronic properties of AgxAl1−x N compounds
410
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
411
Theoretical study of magnetic properties and hyperfine interactions in σ-FeV alloys
412
Theoretical Study of Magnetic Susceptibility and Optical Activity of Small Molecules Containing one Chiral Center
413
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
414
Theoretical study of mechanical behavior of thin circular film adhered to a flat punch
415
Theoretical study of mechanical, electronic, chemical bonding and optical properties of Ti2SnC, Zr2SnC, Hf2SnC and Nb2SnC
416
Theoretical study of mechanism and kinetics for OH-initiated oxidation of o-cresol in the troposphere
417
Theoretical study of mechanisms responsible for emission of highly excited metal atoms
418
Theoretical study of medium-sized clusters of (Al2O3)n – From single cage to core–shell cage
419
Theoretical study of mesoscopic stochastic mechanism and effects of finite size on cell cycle of fission yeast
420
Theoretical study of metal–insulator transition in rhombohedral vanadium sesquioxide Original Research Article
421
Theoretical study of methane adsorption on perfect and defective Ni(1 1 1) surfaces
422
Theoretical study of methane reforming on molybdenum carbide Original Research Article
423
Theoretical study of micro- and macroscopic processes developing in solid fuels during combustion
424
Theoretical study of microscopic solvation of LiCl in water clusters: LiCl(H2O)n (n=1–4)
425
THEORETICAL STUDY OF MICROWAVE TRANSISTOR AMPLIFIER DESIGN IN THE CONJUGATELY CHARACTERISTIC-IMPEDANCE TRANSMISSION LINE (CCITL) SYSTEM USING A BILINEAR TRANSFORMATION APPROACH
426
Theoretical study of misfit dislocation in interface dynamics
427
Theoretical Study of Mixed MLaX4 (M = Na, K, Cs; X = F, Cl, Br, I) Rare Earth/Alkali Metal Halide Complexes
428
Theoretical study of mixing energetics in homovalent fluorite-structured oxide solid solutions
429
Theoretical study of molecular dynamics in model base pairs
430
Theoretical study of molecular interactions of phosphorus ylide with hypohalous acids HOF, HOCl and HOBr
431
Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process
432
Theoretical study of molecular mechanics methods on clonidine drug-carbon nano cone
433
Theoretical study of molecule mediated spin-polarized electron tunneling between magnetic materials
434
Theoretical study of moving force identification on continuous bridges
435
Theoretical study of multicomponent continuous countercurrent chromatography based on connected 4-zone units
436
Theoretical study of multicomponent soil vapor extraction: propagation of evaporation–condensation fronts
437
Theoretical study of multiple high-order harmonic generation by intense ultrashort pulsed laser fields: A new generalized pseudospectral time-dependent method Original Research Article
438
Theoretical study of multi-stage flash distillation using solar energy
439
Theoretical study of N2O adsorption on clean and partially oxidized Si(1 0 0)-(2 × 1) small clusters
440
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
441
THEORETICAL STUDY OF NaCl UNDER COMPRESSION
442
Theoretical study of nanotube growth in terms of frontier density distribution
443
Theoretical study of negative thermal expansion mechanism of ZnF2
444
Theoretical study of neutrino scattering off the stable even Mo isotopes at low and intermediate energies
445
Theoretical Study of New Derivative of Cefotaxime-Amic Acid as a Corrosion Inhibitor
446
Theoretical study of Ng–NiCO (Ng=Ar, Ne, He)
447
Theoretical study of Ni adsorption on the GaN(0 0 0 1) surface Review Article
448
Theoretical study of NMR relaxation due to rattling phonons Original Research Article
449
Theoretical study of NO adsorption on neutral, anionic and cationic Ag8 clusters
450
Theoretical Study of NO2 Adsorption on a Transition-Metal Zeolite Model
451
Theoretical study of nonadiabatic transitions in the photodissociation of Cl2 and Br2
452
Theoretical study of nonlinear magnetoelectric response in laminated magnetoelectric composites
453
Theoretical study of O2 adsorption and reactivity on single-walled boron nitride nanotubes
454
Theoretical study of O2 and CO adsorption on Aun clusters (n = 5–10)
455
Theoretical study of OH addition reaction to toluene
456
Theoretical study of OH addition to α-pinene and β-pinene
457
Theoretical Study of OH Adsorption on PdxCu3-x (x = 0-3) Nano Clusters
458
Theoretical study of optical absorption in cadmium sulphoselenide doped silicate glass
459
Theoretical study of optical and electronic properties of p-terphenyls containing cyano substituents as promising light-emitting materials
460
Theoretical study of optical characteristics of multilayer coatings ZnO/CdS/CdTe using first-principles calculations
461
Theoretical Study of Optical Field Distribution of TeO2 Modulator Diffraction
462
Theoretical study of optoelectronic properties of GaAs1−xBix alloys using valence band anticrossing model
463
Theoretical study of organic molecules containing N or S atoms as receptors for Hg(II) fluorescent sensors
464
Theoretical study of oscillatory phenomena in a horizontal closed-loop pulsating heat pipe with asymmetrical arrayed minichannel
465
Theoretical study of oxidation–reduction reaction of Fe2O3 supported on MgO during chemical looping combustion
466
Theoretical study of oxygen adsorption at the Fe(1 1 0) and (1 0 0) surfaces
467
Theoretical study of oxygen adsorption on boron-doped graphite
468
Theoretical study of PbO and the PbO anion
469
Theoretical study of perfluorinated oligothiophenes: electronic and structural properties
470
Theoretical study of phase diagram of electron-doped cuprates
471
Theoretical study of phase separation in Cd1−xZnxO alloys
472
Theoretical study of phase stability, magnetization and lattice vibrations of Fe23CB6 structure with Cr23C6 prototype
473
Theoretical study of phenylene ethynylene macromolecules
474
Theoretical study of photoabsorption cross-section of water cluster anions: the size and isomer dependences
475
Theoretical study of photoinduced ring-isomerization in the 1,2,4-oxadiazole series
476
Theoretical study of phototoxic reactions of psoralens
477
Theoretical study of phthalocyanine–fullerene complex for a high efficiency photovoltaic device using ab initio electronic structure calculation
478
Theoretical study of pion damage in A3B5 compounds
479
Theoretical study of pion damage in A3B5 compounds
480
Theoretical study of point defects in crystalline zircon
481
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
482
Theoretical Study of Polyethylene Crystallization Using Modified Weighted Density Approximation (MWDA)
483
Theoretical study of polymer brushes by a new numerical mean field theory
484
Theoretical study of polymeric metal clad optical waveguide polarizer
485
Theoretical Study of Possible Iridium Ditelluride Phases Attainable under High Pressure
486
Theoretical study of preparative chromatography using closed-loop recycling with an initial gradient
487
Theoretical study of processes of multiple excitation/ionization in 2σ-photoabsorption of the CO molecule
488
Theoretical study of propene adsorbed on sulphated Pt(1 1 1)
489
Theoretical study of propene metathesis proceeding on monomeric Mo centers of molybdena–alumina catalysts
490
Theoretical study of proton transfer reactions of halosulfonic acids with ammonia in hydrated clusters
491
Theoretical study of protonation effects in polyaniline oligomers
492
Theoretical study of protonation of the B12H122− anion and subsequent hydrogen loss from the B12H13−: Effect of the medium
493
Theoretical study of quantum and thermal properties of particles’ bound state in quantum disks
494
Theoretical study of quantum-confined band-edge shifts and radiative lifetimes in oxidized Si(001) quantum films: comparison with experiment for Si/SiO2 quantum wells
495
Theoretical study of radiationless deactivation of a series of coumarin derivatives
496
Theoretical study of rapid topomerization in tetracyclo[4.4.4.4]-1-bora-3,5-diazapentane
497
Theoretical study of rare earth trihalide dimers Ln2X6 (Ln=La, Dy; X=F, Cl, Br, I)
498
Theoretical study of rate constants and kinetic isotope effects for reactions in the ClH2 system using variational transition state theory
499
Theoretical study of Re(IV) and Ru(II) bis-isocyanide complexes and their reactivity in cycloaddition reactions with nitrones
500
Theoretical study of reaction mechanism for NCO + HCNO
501
Theoretical study of reaction mechanisms of ZrCl4 with hydrated and hydroxlated Si(1 0 0) surfaces
502
Theoretical study of reaction mechanisms revisited: The importance of spin-forbidden and roaming dynamics processes
503
Theoretical study of reactions of atomic carbon with some π-systems
504
Theoretical study of reactions of HO2 in low-temperature oxidation of benzene
505
Theoretical study of redox induced isomerizations, structure and bonding of nitrile, isocyanide and carbonyl complexes of rhenium
506
Theoretical Study of Relation among Structural Parameter and Water Decontamination Behaviors of some Drugs in Presence of Carbon Nanotube
507
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
508
Theoretical study of resonant tunneling in symmetrical rectangular triple-barrier structures with deep wells
509
Theoretical study of resonant X-ray emission in f and d electron systems—impurity Anderson model and effects of translational symmetry Original Research Article
510
Theoretical study of RgMF (Rg = He, Ne; M = Cu, Ag, Au): Bonded structures of helium
511
Theoretical Study of Rhombohedral NaCaF3 Crystal in the Predicted Ferroelectric Phase
512
Theoretical study of role of H2O molecule on initial stage of reduction of O2 molecule in active site of cytochrome c oxidase
513
Theoretical study of segregation of Zn and Pd in Pd–Zn alloys
514
Theoretical study of selective hydrogenation in a mixture of acetylene and ethylene over Fe@W(1 1 1) bimetallic surfaces Original Research Article
515
Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n: 4–8)
516
Theoretical study of Si3H3+ and Ge3H3+ isomers
517
Theoretical study of sila-adamantane
518
Theoretical study of silicon–oxygen–sulfur oligomers (SiOS)n (n = 1–6)
519
Theoretical study of soft-to-hard transition of copper-filled carbon nanotubes
520
Theoretical study of solid back-up rings for elastomeric seals in hydraulic actuators
521
Theoretical study of solvent and temperature effects on the behaviour of poly(ethylene oxide) (PEO)
522
Theoretical study of solvent effect on NMR shielding for Pyrazole and Pyrazoline
523
Theoretical Study of Solvent-Exchange Reactions on Hexasolvated Divalent Cations in the First Transition Series: Model Calculation of a Hydrogen Cyanide Exchange
524
Theoretical study of solvent-mediated Ising-like systems: One-dimensional version
525
Theoretical study of some bis-verdazyl diradicals: singlet–triplet energy gap
526
Theoretical study of some graphene-Like nanoparticles as the anodes in K−ion Batteries
527
Theoretical study of spectroscopy and dissociation of SO2Br2 and SO2I2
528
Theoretical study of spin-alignment control in molecular magnets
529
Theoretical study of spiropentane, spiropentene and spiropentadiene
530
Theoretical study of spiropyran–merocyanine thermal isomerization
531
Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
532
Theoretical study of stability of graphite intercalation compounds with Brønsted acids Original Research Article
533
Theoretical study of stability problems for transport in a deformable microfabricated channel
534
Theoretical study of stationary points of the MgSiO3 molecule
535
Theoretical study of statistical fractal model with applications to mineral resource prediction
536
Theoretical study of strained porous graphene structures and their gas separation properties Original Research Article
537
Theoretical Study of Strengthening for Increased Shear Bearing Capacity
538
Theoretical study of stress transfer in carbon nanotube reinforced polymer matrix composites
539
Theoretical Study of Stress-Modulated Growth in the Aorta
540
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
541
Theoretical study of structural and optical properties of lithium cation complexes with dimethyl sulfoxide
542
Theoretical study of structural, electronic and thermal properties of Zn1−xBexS ternary alloy
543
Theoretical study of structural, electronic, and thermal properties of CdS, CdSe and CdTe compounds
544
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys
545
Theoretical study of structural, electronic, and thermal properties of Cr2(Zr,Nb) Laves alloys Original Research Article
546
Theoretical study of structural, optical and electrical properties of zirconium-doped zinc oxide
547
Theoretical study of structure and lattice vibrations of R3Co11−xFexB4 (R=Nd, Gd) Original Research Article
548
Theoretical study of structure and spectra of cage clusters (H2O)n, n=11,12
549
Theoretical study of structure and thermodynamic properties of YC2
550
Theoretical study of structure spectral properties of Tacrine as Alzheimer drug
551
Theoretical study of structure, energetic and intramolecular hydrogen transfer of hypocrellin A
552
Theoretical study of structure, magnetism and lattice vibrations of intermetallics Lu2(Fe, T)17 and their hydrides
553
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives Original Research Article
554
Theoretical study of structures and dynamic properties of Sc3@C82
555
Theoretical study of structures, energetics and vibrational properties of BC2H3 species Original Research Article
556
Theoretical study of structures, energetics and vibrational properties of BC2H5 species Original Research Article
557
Theoretical study of subporphyrins
558
Theoretical study of substituents effect on C–NO2 bond strength in mono substituted nitrobenzenes
559
Theoretical Study of Substituted Polyacetylenes
560
Theoretical study of substitution effect in superalkali OM3 (M = Li, Na, K)
561
THEORETICAL STUDY OF SUPERCONDUCTING ANNULAR RING MICROSTRIP ANTENNA WITH SEVERAL DIELECTRIC LAYERS
562
Theoretical Study of Surface Plasmons with Phase Singularities Generated by Evanescent Bessel Beams
563
Theoretical study of temperature dependent acoustic attenuation and non-linearity parameters in alkali metal hydride and deuteride
564
Theoretical study of temperature dependent lattice anharmonicity in TlCl and TlBr
565
Theoretical study of temperature elevation at muscle/bone interface during ultrasound hyperthermia
566
Theoretical study of temperature induced phase transitions in poly(β-benzyl-l-aspartate) and itʹs copolymer
567
Theoretical study of temperature induced transition and hyper stability of collagen mimics
568
Theoretical study of tetracyclo[3.3.3.13,10.17,10]tridecane (bowlane) and its methylene spacer edge and lip expanded (−CH2−)n(n = 1–4) homologs
569
Theoretical study of tetrahedrane derivatives
570
Theoretical study of the (110) surface of Sn1 - xTixO2 solid solutions with different distribution and content of Ti
571
Theoretical study of the [ClHCl] pre-reactive complex
572
Theoretical study of the 3p-hole lifetime widths of atomic and metallic Zn
573
Theoretical study of the A 1Π–X 1Σ+ transition in C2B− Original Research Article
574
Theoretical study of the absorption and emission spectra of the anionic p-coumaric methyl ester in gas phase and in solution
575
Theoretical study of the absorption spectrum of the pseudorotating Na3(B) Original Research Article
576
Theoretical study of the accuracy of the elution by characteristic points method for bi-Langmuir isotherms
577
Theoretical study of the accuracy of the pulse method, frontal analysis, and frontal analysis by characteristic points for the determination of single component adsorption isotherms
578
Theoretical study of the adsorption and dissociation mechanism for methylamine on Pd(1 1 1)
579
Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(1 1 0) surface
580
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 I. Equilibrium adsorption positions
581
Theoretical study of the adsorption of a CaF2 molecule at the (1 1 1) surface of CaF2 II. Surface diffusion
582
Theoretical study of the adsorption of a PTCDA monolayer on S-passivated GaAs(l 0 0)
583
Theoretical study of the adsorption of bromobenzene and aniline on Cu2O(1 1 0):CuO and Cu2O(1 1 1):CuO surfaces
584
Theoretical study of the adsorption of DOPA-quinone and DOPA-quinone chlorides on Cu (1 0 0) surface
585
Theoretical study of the adsorption of lithium fluoride molecules at the (111) surface of CaF2
586
Theoretical study of the adsorption of NOx on TiO2/MoS2 nanocomposites: a comparison between undoped and N-doped nanocomposites
587
Theoretical study of the adsorption of rhodium on a TiO2(1 1 0)-1 × 1 surface
588
Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes
589
Theoretical study of the alkaline hydrolysis of an aza-β-lactam derivative of clavulanic acid
590
Theoretical study of the alkyl derivative C37H50N4O4 molecule for use as a stable molecular rectifier: geometric and electronic structures
591
Theoretical study of the AlxGa1−xN alloys
592
Theoretical Study of the Anticancer Properties of Iproplatin Drug and Comparison with Cis- Diamine- dichloro Platinum (II) (CDDP)
593
Theoretical study of the application of porous membrane reactor to oxidative dehydrogenation of n-butane
594
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharides
595
Theoretical study of the Au/TiO2(1 1 0) interface
596
Theoretical study of the aza-Wittig reaction X3P=NH+O=CHCOOH→X3P=O+HN=CHCOOH for X=Cl, H and CH3
597
Theoretical study of the B3Σu−−X3Σg− and B″3Πu−X3Σg − band systems of S2
598
Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
599
Theoretical study of the blue-shifting hydrogen bonds between CH2X2 and CHX3 (X=F, Cl, Br) and hydrogen peroxide
600
Theoretical study of the bond energy in n-silanes and n-germanes: Comparison with n-alkanes
601
Theoretical study of the bonding capabilities of 1,4-diaza-1,3-butadiene and cis-1,3-butadiene ligands in cyclopentadienyl tantalum(V) complexes
602
Theoretical study of the C3Cl radical and its cation
603
Theoretical study of the carbonyl-ene reaction between formaldehyde and propylene on the MgY zeolite
604
Theoretical study of the CH2Br, CHBr2 and CBr3 radicals Original Research Article
605
Theoretical study of the chemisorption of CO on bimetallic RhCu surfaces and nanoparticles
606
Theoretical study of the Cl 1s and 2p near edge photoabsorption spectra of HCl by accurate ab-initio configuration interaction and density functional approaches Original Research Article
607
Theoretical study of the closed-shell d10–d10 Au(I)–Cu(I) attraction in complexes in extended unsupported chains
608
Theoretical study of the COLin complexes: Interaction between carbon monoxide and lithium clusters of different sizes
609
Theoretical study of the complex between formic acid and argon
610
Theoretical study of the complex between formic acid and argon
611
Theoretical study of the complex between formic acid and argonq
612
Theoretical study of the complexes of tyrosine and tryptophan with biologically important metal cations in aqueous solutions
613
Theoretical study of the conformers of n-butyl nitrite and their dissociation pathways leading to OH formation
614
Theoretical study of the continual reassessment method
615
Theoretical study of the corannulene ozonolysis and evaluation of the various reaction paths
616
Theoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
617
Theoretical study of the correlation between superoxide anion consumption and firefly luciferin chemiluminescence
618
Theoretical study of the counting efficiency of an API aerosizer™
619
Theoretical study of the cracking mechanisms of linear α-olefins catalyzed by zeolites
620
Theoretical study of the crystal field excitations in CoO Original Research Article
621
Theoretical study of the CuRu+H2 molecular interaction
622
Theoretical study of the cycloaddition of nitrones to cinnamonitrile: effect of Lewis acid coordination on the selectivity of the reaction
623
Theoretical study of the d10–d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)C(L)Au(III)(R)2PH3] (R=–H, –CH3; L=–H, –CH3) systems
624
Theoretical study of the d10–s2 interaction between Au(I) and Tl(I) in the [AuCl(PH3)2]Tl+ hypothetical complex
625
Theoretical study of the dark-oxidation reaction mechanisms for organic polymers
626
Theoretical study of the deamination of 1-(2-hydroxy-1-phenylethyl)adenine
627
Theoretical study of the decaying convective turbulence in a shear-buoyancy PBL
628
Theoretical study of the decay-out spin of superdeformed bands in the Dy and Hg regions Original Research Article
629
Theoretical study of the dechlorination reaction pathways of octachlorodibenzo-p-dioxin
630
Theoretical study of the dehydrogenation reaction of ethane catalyzed by zeolites containing non-framework gallium species: The 3-step mechanism × the 1-step concerted mechanism
631
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
632
Theoretical study of the design and performance of a high-gain, high-extraction-efficiency FEL oscillator
633
Theoretical study of the discrete and continuum spectrum of BeH
634
Theoretical study of the doping effect on the phonon dispersion of metallic carbon nanotubes
635
Theoretical study of the dynamics of H + alkane reactions
636
Theoretical study of the effect of Casimir attraction on the pull-in behavior of beam-type NEMS using modified Adomian method
637
Theoretical study of the effect of Casimir force, elastic boundary conditions and size dependency on the pull-in instability of beam-type NEMS
638
Theoretical study of the effect of hydrogen addition to natural gas-fueled direct-injection engines
639
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
640
Theoretical study of the effect of internal strain on the bond length and rate of hydrolysis in cyclic amides
641
Theoretical study of the effect of nickel and tin doping in copper clusters
642
Theoretical study of the effect of reagent rotation and vibration on the reactions of Cl+H2 and Cl+HD Original Research Article
643
Theoretical study of the effect of reagent rotation on the reaction of O + H2 (v, J) Original Research Article
644
Theoretical study of the effect of resonance on π–π stacked firefly oxyluciferin dimers
645
Theoretical study of the effect of stress-dependent remodeling on arterial geometry under hypertensive conditions
646
Theoretical Study of the Effect of the Coupling Constant Strength on the Photons RateYield for Quark Gluon Interaction
647
Theoretical study of the effect of torsional anharmonicity on the thermodynamic properties of methanol
648
Theoretical study of the effective exchange interactions between nitroxides via hydrogen atoms
649
Theoretical study of the effective thermal conductivity of graphite foam based on a unit cell model
650
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
651
Theoretical study of the effects of alloying elements on the strength and modulus of β-type bio-titanium alloys
652
Theoretical study of the effects of nonlinear viscous damping on vibration isolation of sdof systems
653
Theoretical study of the effects of pilot fuel quantity and its injection timing on the performance and emissions of a dual fuel diesel engine
654
THEORETICAL STUDY OF THE EFFECTS OF SPINNING TRIANGLE HORIZONTAL OFFSET ON YARN TORQUE
655
Theoretical study of the effects of spin-orbit coupling on the valence photoelectron spectrum of HfCl4
656
THEORETICAL STUDY OF THE EFFECTS OF SUBSTITUENT and QUADRUPOLE MOMENT ON π-π STACKING INTERACTIONS WITH CORONENE
657
Theoretical study of the efficient fluorescence quenching process of the firefly luciferin
658
Theoretical study of the elastic constants of off-stoichiometric alloys
659
Theoretical study of the electrocyclization product of butadiyne: structure, stability and possible formations
660
Theoretical study of the electrokinetic and electrochemical behaviors of two-layer composite membranes
661
Theoretical study of the electron attachment dissociation of methyl halides and freon molecules: CF3Cl, CF2Cl2, CFCl3
662
Theoretical study of the electron transport through aromatic molecular wires with different levels of conjugation
663
Theoretical study of the electron-donating effects of thiourea ligands in catalysis
664
Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases
665
Theoretical study of the electronic ground state of iron(II) porphine
666
Theoretical study of the electronic states of Zr5
667
Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating
668
Theoretical study of the electronic structure of a tetragonal chromium(III) complex
669
Theoretical study of the electronic structure of iridium monoxide
670
Theoretical study of the electronic structure of KLi and comparison with experiments Original Research Article
671
Theoretical study of the electronic structure of LiCs, NaCs, and KCs molecules
672
Theoretical study of the electronic structure of the Ba2 molecule Original Research Article
673
Theoretical study of the electronic structure of the LiRb and NaRb molecules Original Research Article
674
Theoretical study of the electronic structure of the Si3N4(0 0 0 1) surface
675
Theoretical study of the electron–spin magnetic moment (g-tensor) of FCl−
676
Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na Original Research Article
677
Theoretical study of the energy spectra of multiphoton above-threshold dissociation of H2+ in intense laser fields
678
Theoretical study of the ethanol steam reforming in a parallel channel reactor
679
Theoretical study of the ethylene electronic spectrum and extraction of an r-dependent Hubbard Hamiltonian
680
Theoretical study of the ethylene radical cation: geometry and hyperfine structure Original Research Article
681
Theoretical study of the excited states of the photosynthetic reaction center in photosystem II: Electronic structure, interactions, and their origin Original Research Article
682
Theoretical study of the excited-state proton-transfer threshold in 1-naphthol–ammonia complexes
683
Theoretical study of the expansion of supercritical water in a capillary device at the output of a hydrothermal oxidation process
684
Theoretical study of the experimental coordination behavior of N-(2-aminophenyl)-d-glycero-d-gulo-heptonamide to Hg(II) ion Original Research Article
685
Theoretical study of the extremely small torsional barriers of thiophenol in the ground and the first excited electronic states
686
Theoretical study of the femtosecond-resolved photoelectron spectrum of the anion
687
Theoretical study of the femtosecond-resolved photoelectron spectrum of the N2 molecule
688
Theoretical study of the first stages of Ni adsorption on Pt(1 1 1)
689
Theoretical study of the flow rate toward the right heart territory in case of total occlusion of the right coronary artery
690
Theoretical study of the Fluorine doped anatase surfaces
691
Theoretical study of the formation mechanism of laser-induced aluminum plasmas using Nd:YAG fundamental, second or third harmonics
692
Theoretical study of the formation of a GaAs bilayer on Si(1 1 1)
693
Theoretical study of the formation of the α-cyclodextrin hexahydrate
694
Theoretical study of the gas phase reaction of methyl acetate with the hydroxyl radical: Structures, mechanisms, rates and temperature dependencies
695
Theoretical study of the global potential energy surface of the [CH3,N,C,S] system in singlet and triplet states
696
Theoretical study of the H-abstraction reaction of the CH3O radical with formaldehyde
697
Theoretical study of the HCN–CH3 and HNC–CH3 radicals: Hydrogen and covalent bonding
698
Theoretical study of the He I photoelectron spectra of HBS and FBS
699
Theoretical study of the hydroboration reaction of disilenes with borane
700
Theoretical study of the hydrogen adsorption on AlB nanowire
701
Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system
702
Theoretical study of the hydrogen release mechanism from a lithium derivative of ammonia borane, LiNH2BH3–NH3BH3
703
Theoretical study of the hydrolysis of ethyl benzoate in acidic aqueous solution using the QM/MC/FEP method
704
Theoretical study of the hydrolysis of sulfur tetrafluoride
705
Theoretical study of the hyperfine coupling constants and electron-spin magnetic moments (g-factors) of X2Σ+ alkali-metal radicals XY± (X, Y=Li, Na, K) Original Research Article
706
Theoretical study of the induced attachment of benzene to Si(1 1 1) 7 × 7
707
Theoretical study of the influence of cation vacancies on the catalytic properties of vanadium antimonate
708
Theoretical study of the influence of confinement and channel blocking on adsorption and diffusion of n-butane in silicalite-1
709
Theoretical study of the influence of laser-induced defects on the adsorption of gases on solid surfaces
710
Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(1 1 1): Long-range or short-range interactions between co-adsorbates?
711
Theoretical study of the influence of small angle scattering on diffraction enhanced imaging
712
Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
713
Theoretical study of the influence of vacancies in the magnetic stability of V-, Cr-, and Mn-doped SnO2
714
Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN Original Research Article
715
Theoretical study of the initial oxidation processes on the Si(0 0 1) surface
716
Theoretical study of the insertion reaction of CH3O–H by singlet alkylidenecarbenes
717
Theoretical study of the insertion reaction of zinc, cadmium, and mercury atoms with methane and silane
718
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
719
Theoretical study of the interaction d10–s2 between Pt(0) and Tl(I) on the [Pt(PH3)3Tl]+ complex
720
Theoretical study of the interaction of alkali-metal atoms with CO2
721
Theoretical study of the interaction of benzene with platinum atom and cation
722
Theoretical study of the interaction of molecular oxygen with a reduced TiO2 surface
723
Theoretical study of the interaction of O2 with pure and mixed clusters of germanium and tin
724
Theoretical study of the interactions of carbon monoxide with Rh-decorated (8,0) single-walled carbon nanotubes
725
Theoretical study of the internal rotation of cubylcubane and cubylcubane difluoride
726
Theoretical study of the interplay between halogen bond and lithium–π interactions: Cooperative and diminutive effects
727
Theoretical study of the ionic hydrogen bond in the isolated proton-bound dimer of cytosine
728
Theoretical study of the ionization potential of thymine: effect of adding conjugated functional groups
729
Theoretical study of the isomerization of TaC+n (n = 7−13) cations
730
Theoretical study of the isotope effects in the non-adiabatic reaction of Ar+(J) with H2, D2, HD Original Research Article
731
Theoretical study of the Jahn-Teller effect on the spectroscopy of VCl4
732
Theoretical study of the kinetics of hydrogen abstraction in reactions of simple hydrogen compounds with triplet difluorocarbene
733
Theoretical study of the light scattering from gold nanotubes: Effects of wall thickness
734
Theoretical study of the limitation of frequency excursion in hysteresis-mode boost-converter input stages in high power-factor AC-fed power supplies
735
Theoretical study of the low lying states of Al2As: Towards a reliable description
736
Theoretical study of the low-energy BiN spectrum
737
Theoretical study of the lowest electronic transitions of sulfur-bearing mesoionic compounds in gas-phase and in dimethyl sulfoxide
738
Theoretical study of the low-lying electronic spectrum of C22+ Original Research Article
739
Theoretical study of the low-lying electronic states of CCCF radical and its ions
740
Theoretical study of the low-lying electronic states of the BaK molecule Original Research Article
741
Theoretical study of the low-lying electronic states of the CN2+ dication
742
Theoretical study of the low-lying excited states of ABCO, DABCO and homologous cage amines Original Research Article
743
Theoretical study of the low-lying excited states of cyclopropane and annelated derivatives Original Research Article
744
Theoretical study of the magnetic properties of bis(ethylenediseleno)tetrathiafulvalene (BEST) with the octahedral anions hexacyanoferrate(III) and nitroprusside
745
Theoretical study of the mechanism of branching rearrangement of carbenium ions Original Research Article
746
Theoretical study of the mechanism of hydroxyl radical release from tirapazamine’s undergoing enzymatic catalysis
747
Theoretical study of the mechanism of proton transfer in tautomeric systems: Alloxan
748
Theoretical study of the mechanisms and rate constants on the reaction of H2CNH with O(3P)
749
Theoretical study of the methyl peroxy self-reaction: the intermediate structure
750
Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire
751
Theoretical Study of the Molecular Complexes between Pyridyne and Acid Sites of Zeolites
752
Theoretical study of the molecular conformations, vibrational frequencies and thermochemistry of the FC(O)OOO(O)CF, FS(O2)OOO(O2)SF and FC(O)OOO(O2)SF trioxides
753
Theoretical study of the molecular mechanism of the Li(2S1/2)+N2O(X1Σ+) reaction
754
Theoretical study of the molecular properties and the formation kinetics of the FS(O2)OCO radical
755
Theoretical study of the molecular structure and the stability of neutral and reduced tetracyanoethylene
756
Theoretical study of the molecular structure for zirconium complexes
757
Theoretical study of the Mo–Ru sigma phase
758
Theoretical study of the Mo–Ru sigma phase
759
Theoretical study of the mutarotation of erythrose and threose: acid catalysis Original Research Article
760
Theoretical study of the n-body interaction energies of the ring, cage and prism forms of (H2O)6
761
Theoretical study of the neuromedin U-8 (NmU-8) neuropeptide from porcine spinal cord
762
Theoretical study of the Ni growth on Pt stepped surfaces
763
Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds
764
Theoretical study of the nonlinear polarizabilities in H2N and NO2 substituted chromophores containing two hetero aromatic rings
765
Theoretical study of the O(3P) + HCNO reaction
766
Theoretical study of the OH addition to the endocyclic and exocyclic double bonds of the d-limonene
767
Theoretical study of the OH addition to the β-pinene
768
Theoretical study of the OH+NO2 reaction: formation of nitric acid and the hydroperoxyl radical Original Research Article
769
Theoretical study of the one- and two-photon absorption properties of two series of fluorene derivatives
770
Theoretical study of the optical absorption behavior of Au/Ag core–shell nanoparticles
771
Theoretical study of the optical absorption properties of Au–Ag bimetallic nanospheres
772
Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density
773
Theoretical study of the origin of the enhanced visible light photocatalytic activity of N-doped CsTaWO6: Charge compensation effects modulated by N and other defects
774
Theoretical study of the pathway for diazine ring formation in a series of 4-dimethylaminonaphthalic acid derivatives under Vilsmeier-Haack reaction conditions
775
Theoretical study of the Pb(II)–catechol system in dilute aqueous solution: Complex structure and metal coordination sphere determination
776
Theoretical study of the pentanitrogen cation (N5+)
777
Theoretical study of the performance of a novel PV/e roof module for heat pump operation
778
Theoretical study of the performance of activated carbon in the presence of binary vapor mixtures Original Research Article
779
Theoretical study of the phonon properties of SrS
780
Theoretical study of the photodetachment of OHCl−
781
Theoretical study of the photodetachment spectroscopy of
782
Theoretical study of the photoinduced intramolecular proton transfer and rotational processes in 2-(2′hydroxyphenyl)-4-methyloxazole in gas phase and embedded in β-cyclodextrin
783
Theoretical study of the photoionization shape resonances of cobaltocene and nickelocene Original Research Article
784
Theoretical study of the physical properties of binary SimCn (image) clusters: An ab initio study
785
Theoretical study of the polarized electronic absorption spectra of vanadium-doped zircon
786
Theoretical study of the position of the transition state for unimolecular reactions: an entropy model
787
Theoretical study of the positron surface state at an alkali-metal surface
788
Theoretical study of the potential energy surface of diglyme
789
Theoretical study of the powder behavior of porous particles in a flame during plasma spraying
790
Theoretical study of the properties of a modulated fast-flow CO2 laser
791
Theoretical study of the properties of adenine amino acid tetomers with C60
792
Theoretical study of the properties of with pyrite and marcasite structures
793
Theoretical study of the proton exchange reaction: HCNH++HCN↔HNC+HCNH+
794
Theoretical study of the protonation of [Pt3(μ-L)3(L′)3] (L = CO, SO2, CNH; L′ = PH3, CNH)
795
Theoretical study of the quadrupole-bound anion (BeO)2−
796
Theoretical study of the quantitative structure–activity relationships for the toxicity of dibenzo-p-dioxins Original Research Article
797
Theoretical study of the quenched diluted spin 2 ising ferromagnet in a transverse field
798
Theoretical study of the radiationless decay channels of triplet state norbornene
799
Theoretical Study of the Reaction Among Isocyanide, Dialkyl Acetylenedicarboxylate and Acetic Anhydride: The Investigation of the Reaction
800
Theoretical study of the reaction mechanism and kinetics of low-molecular-weight atmospheric aldehydes (C1–C4) with NO2
801
Theoretical study of the reaction mechanism of a series of 4-hydroxycoumarins against the DPPH radical
802
Theoretical study of the reaction mechanism of boron atom with carbon dioxide
803
Theoretical study of the reaction mechanism of ethynyl radical with benzene and related reactions on the C8H7 potential energy surface
804
Theoretical study of the reaction mechanism of Mycobacterium tuberculosis type II dehydroquinate dehydratase
805
Theoretical study of the reaction mechanism of platinum oxide with methane
806
Theoretical study of the reaction mechanism of ScO with molecular hydrogen
807
Theoretical study of the reaction of beryllium oxide with methane
808
Theoretical study of the reaction of Fe+ with CS2 in gas phase
809
Theoretical study of the reaction of hydrogen sulfide with nitrate radical
810
Theoretical study of the reaction of hydrogen with nitric acid: ab initio MO and TST/RRKM calculations Original Research Article
811
Theoretical study of the reaction of ketenyl and nitrogen dioxide radicals (HCCO + NO2)
812
Theoretical study of the reaction of S+ with acetylene
813
Theoretical study of the reaction OH + SO → H + SO2
814
Theoretical study of the reactions M++H2O (M = Sr, Ba, La, Hf)
815
Theoretical study of the reactivity of 4d transition metal ions with N2O
816
Theoretical study of the rearrangement of Ag(NH3)2 after electronic excitation. Comparison with Na(NH3)2
817
Theoretical study of the relative stability of isomeric forms of platinum carboxamide complexes
818
Theoretical study of the relative stability of Si8H8−nLin(n = 0–8) clusters: Investigating the roles of isoelectronic H and Li atoms
819
Theoretical study of the role of natural intralayers in the band offsets of InAs/GaSb heterojunction
820
Theoretical study of the role of surface defects on the dimer dynamics on Si(0 0 1)
821
Theoretical study of the rotational structure of the γ(0, 0) band of NO. Molecular quantum defect orbital (MQDO) calculations of Einstein absorption coefficients and line-integrated rotational cross sections
822
Theoretical study of the Ru + N2 molecular interaction
823
Theoretical study of the scheelite-to-fergusonite phase transition in YLiF4 under pressure Original Research Article
824
Theoretical study of the second hyperpolarizabilities of three charged states of pentalene. A consideration of the structure-property correlation for the sensitive second hyperpolarizability
825
Theoretical study of the Si3C2 cluster
826
Theoretical study of the simplest Xe-containing molecule: HXeH
827
Theoretical study of the singlet electronically excited states of N4
828
Theoretical Study of the SNV Reaction of Trichloroethylene (TCE) and CH3S- as a Model for Glutathione Conjugation of TCE
829
Theoretical study of the solvatochromism of a merocyanine dye Original Research Article
830
Theoretical Study of the Solvent Effect on the Stability Energies of Pyrazole and Pyrazoline
831
Theoretical study of the solvent effects on the molecular structure and vibrational spectra of 2-hydroxy-4-methyl-3-nitropyridine
832
Theoretical study of the spectroscopy of methyl substituted 2-Pyridones, tautomers and ions
833
Theoretical study of the strong intramolecular hydrogen bond and metal–ligand interactions in group 10 (Ni, Pd, Pt) bis(dimethylglyoximato) complexes
834
Theoretical study of the Structural and Electronic Properties of the Phenol, PhenoxyPhenol-water complex and Phenoxy-water complex
835
Theoretical study of the structural and optical properties of cytosine analogues
836
Theoretical study of the structural evolution of small hydrogenated silicon clusters: Si6Hx
837
Theoretical study of the structural properties of the Si(0 0 1)-c(4 × 2) surface and the formation of its STM images
838
Theoretical study of the structural, elastic, electronic and thermal properties of the MAX phase Nb2SiC
839
Theoretical study of the structure and NMR properties of μ-hydrido-bridged carbocations and carbodications Original Research Article
840
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
841
Theoretical study of the structure and reactivity descriptors of CunM (MNi, Pd, Pt; n = 1–4) bimetallic nanoparticles supported on MgO(001)
842
Theoretical study of the structure and stability of NbxOy and NbxOy+ (x=1–3; y=2–5, 7, 8) clusters
843
Theoretical study of the structure of phenol–ammonia complexes subject to proton transfer
844
Theoretical study of the structure of propene adsorbed on Pt(1 1 1)
845
Theoretical study of the structure, bonding and electronic behaviour of sandwich complexes [M3(C7H7)2X3]− (M = Ni, Pd, Pt; X = F, Cl)
846
Theoretical study of the structure, bonding and electronic spectrum of the tetrameric copper (I) amide complex [CuN(SiMe3)2]4
847
Theoretical study of the structure, energetics and vibrational frequencies of water–acetone and water–2-butanone complexes
848
Theoretical study of the structure, IR and NMR of the bis-peroxo-oxovanadate species containing-histidine peptides
849
Theoretical study of the structure, vibrational spectra and electronic spectra of TCPP-TCPP as co-sensitized solar cells
850
Theoretical study of the structures and nonlinear optical properties of hydrogen-bonded nitroaniline systems
851
Theoretical study of the structures and properties of SrSiAl2O3N2 and Ce4[Si4O4N6]O
852
Theoretical study of the structures and racemization barriers of [n]helicenes (n = 3–6, 8) Original Research Article
853
Theoretical study of the structures and stabilities of NaC3 isomers
854
Theoretical study of the structures of MgO(1 0 0)-supported Au clusters
855
Theoretical study of the superoxide anion assisted firefly oxyluciferin formation
856
Theoretical study of the surface electronic structure and hydrogen adsorption properties in advanced hydrogen storage materials
857
Theoretical study of the tandem cross-linkage lesion in DNA
858
Theoretical study of the tautomerization of Carmustine in a biological media as an anticancer drug
859
Theoretical study of the temperature dependence of electrical characteristics of Schottky diodes with an inverse near-surface layer
860
Theoretical study of the thermal decomposition and isomerization of α-bromoethoxy radicals
861
Theoretical study of the thermochemistry and kinetics of the addition of silyl radical to ethylene
862
Theoretical study of the thermochemistry and the kinetics of the SFxCl (x = 0–5) series
863
Theoretical study of the third-order nonlinear optical susceptibilities for the β-phase crystal of p-NPNN
864
Theoretical study of the transesterification of triglycerides to biodiesel fuel
865
Theoretical Study of the Transfer Rate Constant for Electron at Metal /Liquid Interface.
866
Theoretical study of the transition metal ring functionalized tips of open-ended (5,5) boron nitride nanotube (BNNT) Original Research Article
867
Theoretical study of the two-photon absorption in photochromic fulgides
868
Theoretical study of the two-photon absorption properties of octupolar complexes with Cu(I), Zn(II) and Al(III) as centers and bis-cinnamaldimine as ligands
869
Theoretical study of the VUV spectroscopy of Ce3+ and Tb3+ in BaBPO5 crystal using an empirical-ab initio hybrid method
870
Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide
871
Theoretical study of the X-ray absorption spectra of small formic acid clusters
872
Theoretical study of the π → π∗ excited states of linear polyene radical cations and dications
873
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
874
Theoretical study of thermochemical and structural parameters of chlorinated isomers of aniline
875
Theoretical study of thermoelectric and Hall effects in the layered cobalt oxides, image Original Research Article
876
Theoretical study of thermofrictional oscillations due to negative friction-temperature characteristic
877
Theoretical study of thiazole derivatives as chemosensors for fluoride anion
878
Theoretical study of thiol-induced reconstructions on the Au(1 1 1) surface
879
Theoretical study of third-order nonlinear optical properties in square nanographenes with open-shell singlet ground states
880
Theoretical study of three predominant tautomers of 2-oxo-6-methylpurine and their two transition state structures
881
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
882
Theoretical study of three-dimensionally position-sensitive scintillation detector based on continuous crystal
883
Theoretical study of Ti and Fe surface alloys on Al(0 0 1) substrate
884
Theoretical study of torsion and its effect on the structural and electronic properties of cyano-substituted poly (p-phenylene vinylene) and its derivatives
885
Theoretical study of transient response of a rectangular latent heat thermal energy storage system with conjugate forced convection
886
Theoretical study of transition metal dimer AuM (M = 3d, 4d, 5d element)
887
Theoretical study of transverse emittance growth in a gridded electron gun
888
Theoretical study of transverse emittance growth in a gridded electron gun
889
Theoretical study of trigonal Fe3+ center in SrCl2:Fe3+system Original Research Article
890
Theoretical study of tris(o-phenylenedioxy) cyclotrisphosphazene (TPP) electronic structure with ab initio and DFT methods
891
Theoretical study of two Ih-symmetry-breaking C60 isomers and their chlorinated species in core-excited and ground states
892
Theoretical study of two pathways of double-bond isomerization of pentene catalyzed by zeolites
893
Theoretical study of two photochemical pathways of l-tyrosine isomerization
894
Theoretical study of two states reactivity of methane activation on iron atom and iron dimer
895
Theoretical study of two-dimensional unsteady Maxwell fluid flow over a vertical Riga plate under radiation effects
896
Theoretical study of using simulated moving bed chromatography to separate intermediately eluting target compounds
897
Theoretical study of vapor pressure of pure liquids in porous media
898
Theoretical study of vapor–liquid equilibrium inside capillary porous plates
899
Theoretical Study of Vibration Spectroscopy for Neutral and Charged Fluoranthene Molecule
900
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
901
Theoretical study of vibrational contribution on cluster formation in a binary alloy system
902
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
903
Theoretical study of vibrational dynamics and properties of Cu57Zr43 metallic glass
904
Theoretical study of vibrational excitation of ammonia scattered from Cu Original Research Article
905
Theoretical study of vibrational relaxation and internal conversion dynamics of chlorophyll-a in ethyl acetate solvent in femtosecond laser fields
906
Theoretical study of vibrational spectra for Cl−(H2O): temperature dependence and the influence of Arn (n=1–3)
907
Theoretical study of vibrational spectra of p-tert-butylcalix[4]crown-6-ether complexed with ethyl ammonium cation
908
Theoretical study of vibronic coupling in the FCO2 radical
909
Theoretical study of water clusters: Heptamers
910
Theoretical study of water clusters: nonamers
911
Theoretical study of water clusters: octamer
912
Theoretical study of water-induced oxidation reaction on a bare Si surface: H2O + Si(1 0 0)–(2 × 1)
913
Theoretical study of weak chemical interactions in solid formamide
914
Theoretical study of work function of conducting single-walled carbon nanotubes by a non-relativistic field theory approach Original Research Article
915
Theoretical study of XPO (XZH,F,Cl,Br) molecules: Structural and molecular properties
916
Theoretical study of X-ray circular dichroism of amino acids Original Research Article
917
Theoretical study of zeatin – A plant hormone and potential drug for neural diseases – On the basis of DFT, MP2 and target docking
918
Theoretical study of ZnO (1 0 1 0) and Cu/ZnO (1 0 1 0) surfaces
919
Theoretical study of ZnO(1 0 0) and M/ZnO(1 0 0) (M = Cu, Ag and Au) surfaces with DFT approach
920
Theoretical study of β-decay of a negative tritium ion
921
Theoretical study on 1-butyl-3-methyl-4,5-dibromoimidazolium dis(trifluoromethane sulfonyl)imide and 1-(3,4-dibromobutyl)-3-methylimidazolium dis(trifluoromethane sulfonyl) imide ionic liquids
922
Theoretical study on 3-hydroxykynurenine transaminase by homology modeling and molecular dynamics
923
Theoretical study on a corrole-azafullerene dyad: Electronic structure, spectra and photoinduced electron transfer
924
Theoretical study on a cross-flow direct evaporative cooler using honeycomb paper as packing material
925
Theoretical study on a Miniature Joule–Thomson & Bernoulli Cryocooler Original Research Article
926
Theoretical study on a new active species for the Pd(II)-catalyzed Mizoroki–Heck reaction
927
Theoretical study on a non-transmission high efficient parallel camber grinding machine
928
Theoretical study on a novel ammonia–water cogeneration system with adjustable cooling to power ratios
929
Theoretical study on a novel dual-nozzle ejector enhanced refrigeration cycle for household refrigerator-freezers
930
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
931
THEORETICAL STUDY ON A NOVEL PHASE CHANGE PROCESS
932
Theoretical study on a novel R32 refrigeration cycle with a two-stage suction ejector
933
Theoretical study on absorption and emission spectra of pyrrolo-C analogues
934
Theoretical study on absorption efficiency for a LD side-pumped Nd:YAG laser with the infinite convergence approach
935
Theoretical study on adsorption and dissociation of NO2 molecules on BNNT surface
936
Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite Original Research Article
937
Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(1 1 1) surface
938
Theoretical study on adsorption of thiophenethiolate molecule on Au(1 1 1) surface
939
Theoretical study on alkyne-linked carbazole polymers for blue-light multifunctional materials
940
Theoretical study on all-metal aromatic complexes: all-metal aromatic hydrogen bond
941
Theoretical study on all-metal aromatic complexes: interaction with small gas molecule
942
Theoretical study on ammonia cluster ions: nature of thermodynamic magic number Original Research Article
943
Theoretical study on anomalous phases in organic systems with side chains
944
Theoretical study on atomic and electronic structures of Ag-adsorbed Si NC-AFM tips
945
Theoretical study on C32 fullerenes and derivatives
946
Theoretical study on C60-doped polyacenic semiconductor (PAS) through phosphorylation
947
Theoretical study on C60-doped polyacenic semiconductor(PAS) interacting with lithium
948
Theoretical study on cation oscillation through the calix[4]arene-bis-crown-5 cavity
949
Theoretical study on characteristics of structure and vibrational frequency of spiro-linked complex Zn(PyIm)2 (PyIm = 2(2′-pyridine)-imidazole) in excited state
950
Theoretical study on chiral recognition mechanism of ethyl-3-hydroxybutyrate with permethylated β-cyclodextrin
951
Theoretical study on coordination of CO2 to third row metal atoms (CaMn, Cu, Zn)
952
Theoretical study on coordination of CS2 to third row metal atoms (M CaMn, Cu, Zn)
953
Theoretical study on copper-catalyzed reaction of hydrosilane, alkyne and carbon dioxide: A hydrocarboxylation or a hydrosilylation process ?
954
Theoretical study on cracking behavior in two-phase alloys Cr–Cr2X (X=Hf, Nb, Ta, Zr)
955
Theoretical study on cross-gain modulation wavelength conversion with converted signal feedback
956
Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV–vis and IR experimental data
957
Theoretical study on cycloaddition of singlet dichlorocarbene with formaldehyde, acetaldehyde and benzaldehyde and subsequent rearrangement reactions
958
Theoretical study on diffusion mechanism of fluorine atom adsorbed on Si(111) reconstructed surface
959
Theoretical study on effects of substituent, ligand, and metal on Pd-catalyzed polymerization of norbornene
960
Theoretical study on electron correlation of 1-D (DCNQI)2M (M=Li, Ag) salts
961
Theoretical study on electronic and optical properties of In0.53Ga0.47As (1 0 0) β2 (2 × 4) surface
962
Theoretical study on electronic properties and pressure-induced phase transition in β-CdP2
963
Theoretical study on electronic spectra and aurophilic attraction in complexes
964
Theoretical study on electronic spectrum properties of group 12 bis-metal (II) complexes of [26]hexaphyrin(1.1.1.1.1.1)
965
Theoretical study on electronic structure and optical properties of Ga0.75Al0.25N(0 0 0 1) surface
966
Theoretical study on electronic structures and optical properties of blue phosphorescent Iridium(III) complexes with C∧N and N∧N ligands
967
Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives
968
Theoretical study on excited state structures and charge transfer characteristics of 2,2′-bipyridine
969
Theoretical study on exciton molecule in two-dimensional systems
970
Theoretical study on feed water designs to reverse osmosis pressure vessel Original Research Article
971
Theoretical study on flueggenines A and B: A comparison of calculated spectroscopic properties with IR, UV and ECD experimental data
972
Theoretical study on frictional losses of a novel automotive swing vane compressor
973
Theoretical study on fulvic acid structure, conformation and aggregation A molecular modelling approach
974
Theoretical study on gas-phase proton transfer reactions between π-proton-donor and π-acceptor systems
975
Theoretical Study on Glycosyl Group Effect on Antioxidant Ability of Chrysin Bioflavonoid
976
Theoretical study on H2Y⋯AgX (X = F, Cl, Br, I; Y = O, S) complexes: Structures, energies and bonding
977
Theoretical study on halide anion recognitions by pyrrole- and benzene-strapped calix[4]pyrroles
978
Theoretical study on heat transfer characteristics and performance of the flat-plate solar air heaters
979
Theoretical study on high-spin to low-spin transition of {Fe(pyrazine)[Pt(CN)4]}: Guest-induced entropy decrease
980
Theoretical study on HNC(1Σ) production from the reaction
981
Theoretical study on hula-twist motion of penta-2,4-dieniminium on the S1 surface under isolated condition by the complete active space self-consistent field theory
982
Theoretical study on hydrogen reaction processes on H/Si(0 0 1) surface
983
Theoretical study on hydro-mechanical deep drawing process of bimetallic sheets and experimental observations
984
Theoretical study on icosahedral water clusters
985
Theoretical study on impingement heat transfer with single-phase free-surface slot jets
986
Theoretical study on interaction between CO2 and carbonyl compounds: Influence of CO2 on infrared spectroscopy and activity of CO
987
Theoretical study on interaction of different coordination modes of BH4 ligand with transition metal in [TM(BH4)(CO)4]− (TM = Cr, Mo)
988
Theoretical study on interactions between ionic liquids and organosulfur compounds
989
Theoretical Study on Interactions of β-cyclodextrin with Trans-dichloro(dipyridine) platinum(II)
990
Theoretical study on intermediate in oxygen transfer reaction in molybdoenzyme model system
991
Theoretical study on intermolecular charge transfer by ab initio molecular dynamics
992
Theoretical study on intramolecular hydrogen transfer involving amino-substituted perylenequinone
993
Theoretical study on junctions in porphyrin oligomers for nanoscale devices
994
Theoretical study on kinetics of the H2CO + O2 → HCO + HO2 reaction
995
Theoretical study on ligand exchange reaction mechanisms of iron(IV) complexes with two different group 14 element ligands, Cp(CO)FeH(EEt3)(E′Et3) with (HEEt3) (E, E′ = Si, Ge, Sn)
996
Theoretical study on line source laser-induced surface acoustic waves in two-layer structure in ablative regime
997
Theoretical study on liquid crystal cyanobiphenyls: Phase stability and phase behavior Original Research Article
998
Theoretical study on local lattice structure distortion for octahedral Fe3+ center in several germanate garnets
999
Theoretical study on magnetic coupling interaction for Cu(II) binuclear systems with extended bridging groups
1000
Theoretical study on magnetic properties of imidazolyl nitronyl nitroxide derivatives
